arXiv subjects

O. Eriksson

Publications and source records attributed to O. Eriksson.

At least 91 records · Page 5Linked to original sources

arXiv2009

Accurate electronic band gap of pure and functionalized graphane from GW calculations

Using the GW approximation, we study the electronic structure of the recently synthesized hydrogenated graphene, named graphane. For both conformations, the minimum band gap is found to be direct at the $Γ$ point, and it has a value of 5.4 eV in the stable chair conformation, where H atoms attach C atoms alternatively on opposite sides of the two dimensional carbon network. In the meta-stable boat conformation the energy gap is 4.9 eV. Then, using a supercell approach, the electronic structure of graphane was modified by introducing either an hydroxyl group or an H vacancy. In this last case, an impurity state appears at about 2 eV above the valence band maximum.

cond-mat.mtrl-sci↗

arXiv2008

Atomistic spin dynamics of the CuMn spin glass alloy

We demonstrate the use of Langevin spin dynamics for studying dynamical properties of an archetypical spin glass system. Simulations are performed on CuMn (20% Mn) where we study the relaxation that follows a sudden quench of the system to the low temperature phase. The system is modeled by a Heisenberg Hamiltonian where the Heisenberg interaction parameters are calculated by means of first-principles density functional theory. Simulations are performed by numerically solving the Langevin equations of motion for the atomic spins. It is shown that dynamics is governed, to a large degree, by the damping parameter in the equations of motion and the system size. For large damping and large system sizes we observe the typical aging regime.

cond-mat.mtrl-sci↗

arXiv2008

Dynamics of diluted magnetic semiconductors from atomistic spin dynamics simulations: Mn doped GaAs as a case study

The dynamical behavior of the magnetism of diluted magnetic semiconductors (DMS) has been investigated by means of atomistic spin dynamics simulations. The conclusions drawn from the study are argued to be general for DMS systems in the low concentration limit, although all simulations are done for 5% Mn-doped GaAs with various concentrations of As antisite defects. The magnetization curve, $M(T)$, and the Curie temperature $T_C$ have been calculated, and are found to be in good correspondence to results from Monte Carlo simulations and experiments. Furthermore, equilibrium and non-equilibrium behavior of the magnetic pair correlation function have been extracted. The dynamics of DMS systems reveals a substantial short ranged magnetic order even at temperatures at or above the ordering temperature, with a non-vanishing pair correlation function extending up to several atomic shells. For the high As antisite concentrations the simulations show a short ranged anti-ferromagnetic coupling, and a weakened long ranged ferromagnetic coupling. For sufficiently large concentrations we do not observe any long ranged ferromagnetic correlation. A typical dynamical response shows that starting from a random orientation of moments, the spin-correlation develops very fast ($\sim$ 1ps) extending up to 15 atomic shells. Above $\sim$ 10 ps in the simulations, the pair correlation is observed to extend over some 40 atomic shells. The autocorrelation function has been calculated and compared with ferromagnets like bcc Fe and spin-glass materials. We find no evidence in our simulations for a spin-glass behaviour, for any concentration of As antisites. Instead the magnetic response is better described as slow dynamics, at least when compared to that of a regular ferromagnet like bcc Fe.

cond-mat.mtrl-sci↗

arXiv2008

Data mining and accelerated electronic structure theory as a tool in the search for new functional materials

Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural data from the Inorganic Crystal Structure Database to generate results for highly accelerated electronic structure calculations of about 22,000 inorganic compounds. It is shown how data mining algorithms employed on the database can identify new functional materials with desired materials properties, resulting in a prediction of 136 novel materials with potential for use as detector materials for ionizing radiation. The methodology behind the automatized ab-initio approach is presented, results are tabulated and a version of the complete database is made available at the internet web site http://gurka.fysik.uu.se/ESP/ (Ref.1).

cond-mat.mtrl-sci↗

arXiv2008

A method for atomistic spin dynamics simulations: implementation and examples

We present a method for performing atomistic spin dynamic simulations. A comprehensive summary of all pertinent details for performing the simulations such as equations of motions, models for including temperature, methods of extracting data and numerical schemes for performing the simulations is given. The method can be applied in a first principles mode, where all interatomic exchange is calculated self-consistently, or it can be applied with frozen parameters estimated from experiments or calculated for a fixed spin-configuration. Areas of potential applications to different magnetic questions are also discussed. The method is finally applied to one situation where the macrospin model breaks down; magnetic switching in ultra strong fields.

cond-mat.mtrl-sci↗

arXiv2008

Entropy driven stabilization of energetically unstable crystal structures explained from first principles theory

Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such as the body-centered cubic (bcc) crystal structure when it appears as a high-temperature phase of many metals. A method for calculating temperature dependent phonon spectra self consistently from first principles has been developed to address this issue. The method combines concepts from Born's inter-atomic self-consistent phonon approach with first principles calculations of accurate inter-atomic forces in a super-cell. The method has been tested on the high temperature bcc phase of Ti, Zr and Hf, as representative examples, and is found to reproduce the observed high temperature phonon frequencies with good accuracy.

cond-mat.stat-mech↗

arXiv2007

Anomalous thermal expansion in $α$-titanium

We provide a complete quantitative explanation for the anisotropic thermal expansion of hcp Ti at low temperature. The observed negative thermal expansion along the c-axis is reproduced theoretically by means of a parameter free theory which involves both the electron and phonon contributions to the free energy. The thermal expansion of titanium is calculated and found to be negative along the c-axis for temperatures below $\sim$ 170 K, in good agreement with observations. We have identified a saddle-point Van Hove singularity near the Fermi level as the main reason for the anisotropic thermal expansion in $α-$titanium.

cond-mat.mtrl-sci↗

arXiv2007

Origin of magnetoelectric behavior in BiFeO$_3$

The magnetoelectric behavior of BiFeO$_3$ has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric properties of BiFeO$_3$ are predicted correctly without including strong correlation effect in the calculation. Moreover, the experimentally-observed elongation of cubic perovskite-like lattice along the [111] direction is correctly reproduced. At high pressure we predicted a pressure-induced structural transition and the total energy calculations at expanded lattice show two lower energy ferroelectric phases, closer in energy to the ground state phase. Band-structure calculations show that BiFeO$_3$ will be an insulator in A- and G-type antiferromagnetic phases and a metal in other magnetic configurations. Chemical bonding in BiFeO$_3$ has been analyzed using various tools and electron localization function analysis shows that stereochemically active lone-pair electrons at the Bi sites are responsible for displacements of the Bi atoms from the centro-symmetric to the noncentrosymmetric structure and hence the ferroelectricity. A large ferroelectric polarization (88.7 $μ$C/cm$^{2}$) is predicted in accordance with recent experimental findings. The net polarization is found to mainly ($>$ 98%) originate from Bi atoms. Moreover the large scatter in experimentally reported polarization values is due to the large anisotropy in the spontaneous polarization.

cond-mat.mtrl-sci↗

arXiv2003

Photoemission and the Electronic Structure of PuCoGa5

The electronic structure of the first Pu based superconductor PuCoGa5 is explored using photoelectron spectroscopy and a novel theoretical scheme. Exceptional agreement between calculation and experiment defines a path forward for understanding electronic structure aspects of Pu based materials. The photoemission results show two separate regions of 5f electron spectral intensity, one at the Fermi energy and another centered 1.2 eV below the Fermi level. The results for PuCoGa5 clearly indicate 5f electron behavior on the threshold between localized and itinerant. Comparisons to delta phase Pu metal show a broader framework for understanding the fundamental electronic properties of the Pu 5f levels in general within two configurations, one localized and one itinerant.

cond-mat↗

arXiv2003

Ferromagnetic materials in the zinc-blende structure

New materials are currently sought for use in spintronics applications. Ferromagnetic materials with half metallic properties are valuable in this respect. Here we present the electronic structure and magnetic properties of binary compounds consisting of 3d transition metals and group V elements viz. P, Sb and As in the zinc-blende structure. We demonstrate that compounds of V, Cr and Mn show half metallic behavior for appropriate lattice constants. By comparing the total energies in the ferromagnetic and antiferromagnetic structures, we have ascertained that the ferromagnetic phase is stable over the antiferromagnetic one. Of the different compounds studied, the Cr based systems exhibit the strongest interatomic exchange interactions, and are hence predicted to have the highest critical temperatures. Also, we predict that VAs under certain growth conditions should be a semiconducting ferromagnet. Moreover, critical temperatures of selected half metallic compounds have been estimated from mean field theory and Monte Carlo simulations using parameters obtained from a {\it ab-initio} non-collinear, tight binding linearized muffin-tin orbital method. From a simple model, we calculate the reflectance from an ideal MnAs/InAs interface considering the band structures of MnAs and InAs. Finally we present results on the relative stabilities of MnAs and CrSb compounds in the NiAs and zinc-blende structures, and suggest a parameter space in substrate lattice spacings for when the zinc-blende structure is expected to be stable.

cond-mat.mtrl-sci↗

arXiv2003

On The Nature of the 5f States in Delta Plutonium

We present a theoretical model of the electronic structure of delta-Pu that is consistent with many of the electronic structure related properties of this complex metal. In particular we show that the theory is capable of reproducing the valence band photoelectron spectrum of delta-Pu. We report new experimental photoelectron spectra at several photon energies and present evidence that the electronic structure of delta-Pu is unique among the elements, involving a 5f shell with four 5f electrons in a localized multiplet, hybridizing with valence states, and approximately one 5f electron forming a completely delocalized band state.

cond-mat.str-el↗

arXiv2002

Fe/V and Fe/Co (001) superlattices: growth, anisotropy, magnetisation and magnetoresistance

Some physical properties of bcc Fe/V and Fe/Co (001) superlattices are reviewed. The dependence of the magnetic anisotropy on the in-plane strain introduced by the lattice mismatch between Fe and V is measured and compared to a theoretical derivation. The dependence of the magnetic anisotropy (and saturation magnetisation) on the layer thickness ratio Fe/Co is measured and a value for the anisotropy of bcc Co is derived from extrapolation. The interlayer exchange coupling of Fe/V superlattices is studied as a function of the layer thickness V (constant Fe thickness) and layer thickness of Fe (constant V thickness). A region of antiferromagnetic coupling and GMR is found for V thicknesses 12-14 monolayers. However, surprisingly, a 'cutoff' of the antiferromagnetic coupling and GMR is found when the iron layer thickness exceeds about 10 monolayers.

cond-mat.mtrl-sci↗

arXiv2002

Many-Body Approch to Spin-Dependent Transport in Quantum Dot Systems

By means of a diagram technique for Hubbard operators we show the existence of a spin-dependent renormalization of the localized levels in an interacting region, e.g. quantum dot, modeled by the Anderson Hamiltonian with two conduction bands. It is shown that the renormalization of the levels with a given spin direction is due to kinematic interactions with the conduction sub-bands of the opposite spin. The consequence of this dressing of the localized levels is a drastically decreased tunneling current for ferromagnetically ordered leads compared to that of paramagnetically ordered leads. Furthermore, the studied system shows a spin-dependent resonant tunneling behaviour for ferromagnetically ordered leads.

cond-mat.mes-hall↗

arXiv2001

On the non-orthogonality problem in the description of quantum devices

An approach which allows to include the corrections from non-orthogonality of electron states in contacts and quantum dots is developed. Comparison of the energy levels and charge distributions of electrons in 1D quantum dot (QD) in equilibrium, obtained within orthogonal (OR) and non-orthogonal representations (NOR), with the exact ones shows that the NOR provides a considerable improvement, for levels below the top of barrier. The approach is extended to non-equilibrium states. A derivation of the tunneling current through a single potential barrier is performed using equations of motion for correlation functions. A formula for transient current derived by means of the diagram technique for Hubbard operators is given for the problem of QD with strongly correlated electrons interacting with electrons in contacts. The non-orthogonality renormalizes the tunneling matrix elements and spectral weights of Green functions (GFs).

cond-mat.mes-hall↗

arXiv2001

Effects of nonorthogonality in the time-dependent current through tunnel junctions

A theoretical technique which allows to include contributions from non-orthogonality of the electron states in the leads connected to a tunneling junction is derived. The theory is applied to a single barrier tunneling structure and a simple expression for the time-dependent tunneling current is derived showing explicit dependence of the overlap. The overlap proves to be necessary for a better quantitative description of the tunneling current, and our theory reproduces experimental results substantially better compared to standard approaches.

cond-mat.mes-hall↗

arXiv2001

Ground state and excited state properties of LaMnO$_3$ from full-potential calculation

The ground state and excited state properties of the perovskite LaMnO$_3$ are calculated based on the generalized-gradient-corrected relativistic full-potential method. The electronic structure, magnetism and energetics of various spin configurations for LaMnO$_3$ in the ideal cubic perovskite structure and the experimentally observed distorted orthorhombic structure are obtained. The excited state properties such as the optical, magneto-optical, x-ray photoemission (XPS), bremsstrahlung isochromat (BIS), x-ray absorption near edge structure (XANES) spectra are calculated and found to be in excellent agreement with available experimental results. The present results suggest that the correlation effect is not significant in LaMnO$_3$ and the presence of ferromagnetic coupling within the $ab$ plane as well as the antiferromagnetic coupling perpendicular to this plane can be explained through the itinerant band picture. As against earlier expectations, our calculations show that the Mn 3$d$ $t_{2g}$ as well as the $e_{g}$ electrons are present in the whole valence band region. In particular significantly large amounts of $t_{2g}$ electrons are present in combination with the $e_{g}$ electrons at the top of the valence band against the common expectation of presence of only pure $e_{g}$ electrons. We have calculated the hyperfine field parameters for the A-type antiferromagnetic and the ferromagnetic phases of LaMnO$_3$ and compared the findings with the available experimental results. The role of the orthorhombic distortion on electronic structure, magnetism and optical anisotropy are analyzed.

cond-mat.str-el↗

arXiv2001

Modification of the standard model for the lanthanides

We show that incorporation of strong electron correlations into the Kohn-Sham scheme of band structure calculations leads to a modification of the standard model of the lanthanides and that this procedure removes the existing discrepancy between theory and experiment concerning the ground state properties. Within the picture suggested, part of the upper Hubbard $f$-band is occupied due to conduction band-$f$-mixing interaction (that is renormalized due to correlations) and this contributes to the cohesive energy of the crystal. The lower Hubbard band has zero width and describes fermionic excitations in the shell of localized $f$-s. Fully self-consistent calculations (with respect to both charge density and many-electron population numbers of the $f$-shell) of the equilibrium volume $V_0$ and the bulk modulus of selected lanthanides have been performed and a good agreement is obtained.

cond-mat.str-el↗

arXiv2001

Correlation mechanism of the f-electron delocalization

The mechanism of f-electron delocalization is investigated within the multi-orbital Anderson lattice model by means of diagrammatic perturbation theory from the atomic limit. The derived equations couple the intra-atomic transition energies, their spectral weights and population numbers of the many-electron states. Its self-consistent solution for praseodymium metal shows that the delocalization can be caused by external pressure via a resonant mixing of f- and conduction electrons in the vicinity of the the Fermi surface. It is also found that: 1. An increase of mixing leads to a decrease of the physical values of the Hubbard interactions, $U^*$, the reduction, however, is small. 2. The initial Hubbard U is split by renormalization into a set of different physical values of $U^*_{i,j}$. 3. The gain in cohesive energy together with the f-sum rule cause a transfer of spectral weight, which is decisive for the delocalization of \f-electrons. 4. The correlated Fermionic quasi particles have their bandwidth slightly reduced compared to the ones obtained by means of the Kohn-Sham equation.

cond-mat.str-el↗